lmmentel / batchcalculatorLinks
Batch Calculator for Zeolite synthesis
☆11Updated last year
Alternatives and similar repositories for batchcalculator
Users that are interested in batchcalculator are comparing it to the libraries listed below
Sorting:
- This repository implements supplementary useful functions for Python that are not part of the standard library. Examples include useful u…☆83Updated last week
- python simulation interface for molecular modeling☆103Updated 3 years ago
- A Knowledge Graph of Common Chemical Names to their Molecular Definition☆174Updated last year
- GridDataFormats is a pure Python library to handle data on a regular grid using commonly used file formats in molecular simulations.☆31Updated 2 weeks ago
- Tutorials, notebooks, issue tracker, and website on the MPDS API: the data retrieval interface for the Materials Platform for Data Scienc…☆26Updated 2 weeks ago
- Python wrapper for the NCI Chemical Identifier Resolver (CIR)☆132Updated last year
- General purpose tools for high-throughput catalysis☆102Updated 8 months ago
- A distributed compute and database platform for quantum chemistry.☆159Updated this week
- Mychem is an extension for MySQL that makes possible to use cheminformatics functions within SQL queries.☆22Updated 8 months ago
- ☆21Updated 3 weeks ago
- An open-source, online textbook introducing Python programming to chemistry students☆27Updated 5 years ago
- Parallel algorithms for MDAnalysis☆31Updated last year
- Python wrapper for the ChemSpider API☆121Updated 7 years ago
- An interactive structure/property explorer for materials and molecules☆167Updated this week
- Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.☆86Updated 5 months ago
- An ecosystem for digital reticular chemistry☆52Updated last year
- MD trajectory server☆35Updated 2 years ago
- Be a master builder of databases of material properties. Avoid the Kragle.☆65Updated this week
- Small algorithm for getting Antoine's coefficient to calculate vapor pressure from NIST web book.☆11Updated 4 years ago
- A Highly Opinionated List of Open Source Materials Informatics Resources☆145Updated 3 years ago
- ML4Chem: Machine Learning for Chemistry and Materials☆100Updated last year
- ChemML is a machine learning and informatics program suite for the chemical and materials sciences.☆171Updated 2 months ago
- ☆102Updated 4 months ago
- A knowledge graph for Materials Science.☆75Updated last year
- Code to build a probabilistic predictive model for HSP☆37Updated 3 years ago
- Generate nice icons of molecules with a python script☆88Updated last month
- molSimplify code☆210Updated 2 weeks ago
- A python module for manipulating cartesian and internal coordinates.☆86Updated 2 weeks ago
- Python Library for Automating Molecular Simulations☆88Updated last week
- A cheminformatics extension for the SQLAlchemy database toolkit.☆40Updated 5 months ago